2-Chloro-4-(dimethylamino)nicotinonitrile

Introduction

CAS No. :	147992-80-1	MDL No. :	MFCD00563985
Formula :	C8H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CAMVNWAYWUPMTI-UHFFFAOYSA-N
M.W :	181.62	Pubchem ID :	741277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.17
TPSA :	39.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.878 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.4 mg/ml ; 0.00772 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.264 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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